3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid

C16H30O4S3 — CID 171919207

IUPAC3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid
SMILESCCCCCCCCCC(S)C(S)(S)C(=O)OC(C)CC(=O)O
InChIInChI=1S/C16H30O4S3/c1-3-4-5-6-7-8-9-10-13(21)16(22,23)15(19)20-12(2)11-14(17)18/h12-13,21-23H,3-11H2,1-2H3,(H,17,18)
InChIKeyLRAWXESRHSKJGQ-UHFFFAOYSA-N
MW382.61 g/mol
LogP4.39
Rot. Bonds13

About 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid

3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid (PubChem CID 171919207) has the molecular formula C16H30O4S3 and a molecular weight of 382.61 g/mol. Its IUPAC name is 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid.

Molecular Properties

Compound Name3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid
PubChem CID171919207
Molecular FormulaC16H30O4S3
Molecular Weight382.61 g/mol
Exact Mass382.13
IUPAC Name3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid
SMILESCCCCCCCCCC(S)C(S)(S)C(=O)OC(C)CC(=O)O
InChIInChI=1S/C16H30O4S3/c1-3-4-5-6-7-8-9-10-13(21)16(22,23)15(19)20-12(2)11-14(17)18/h12-13,21-23H,3-11H2,1-2H3,(H,17,18)
InChIKeyLRAWXESRHSKJGQ-UHFFFAOYSA-N
XLogP4.39
TPSA63.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid?
The IUPAC name of 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid (CID 171919207) is 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid.
What is the SMILES notation for 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid?
The canonical SMILES for 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid is CCCCCCCCCC(S)C(S)(S)C(=O)OC(C)CC(=O)O.
What is the InChIKey of 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid?
The InChIKey is LRAWXESRHSKJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4S3/c1-3-4-5-6-7-8-9-10-13(21)16(22,23)15(19)20-12(2)11-14(17)18/h12-13,21-23H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid?
3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid has a molecular weight of 382.61 g/mol, XLogP of 4.39, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2,3-tris(sulfanyl)dodecanoyloxy]butanoic acid is sourced from PubChem (CID 171919207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).